5367531
  -OEChem-09042103383D

 30 29  0     0  0  0  0  0  0999 V2000
    6.4519   -0.8370    0.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    0.4979    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.4513   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.1732   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555   -0.1096    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    1.1192    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317   -1.0756   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.8102   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.4396    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.1494   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719   -0.2195    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -0.4964   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    1.5183   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.5045    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.4761    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.4326   -1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.8582   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    0.2071   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4927   -0.1435    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    0.9119    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.1547   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    1.0539    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3908   -2.1034    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7400   -1.0417   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5966   -0.8142    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    0.9117   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.3457    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    0.2429   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.3264    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.3798   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367531

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
3
47
39
31
48
50
11
28
35
45
19
13
43
23
26
4
49
21
33
14
44
36
25
8
20
30
34
40
22
5
29
7
2
32
16
46
18
6
10
12
38
24
37
9
17
15
41
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 -0.14
12 0.5
26 0.15
27 0.15
28 0.15
29 0.15
30 0.06
6 0.14
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E6EB00000001

> <PUBCHEM_MMFF94_ENERGY>
1.8783

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10159696906374077560
10354089 29 13830132793483611386
114248 4 15068341215527462844
117890 112 11167947956896170123
12714333 28 11241969282711313277
13288520 33 18334858316666585733
13964095 4 17531240639792297693
1420 363 18273497870722384638
14729087 3 12463579452729334747
15048467 5 9439406826407561003
15242439 84 14779270825440517565
15501527 16 9943807790092415925
15690457 1 17917705847351801415
17834072 8 15936411151973415515
17834076 25 18410293609686374759
187816 3 15502376720584759197
20281389 69 10879994644805866106
20526848 3 9367351448567820863
20605781 2 9151174250826327369
20645477 56 9079114453860709665
20645477 70 14274004491019076208
20735858 18 16559033805264161071
20767249 13 18410012139126048141
20767249 213 10447926174324045543
21130983 4 11095883782557037546
22224240 67 16056873637375484358
23035841 295 18334294266605541763
23402539 116 18187081724177983789
23402655 69 12540691526709042145
351380 3 18408037416205847099
42788 4 18410575089142870413

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.25
1
0.7
1.83
0.03
0.01
-8.21
-0.91
0.25
0
-0.04
0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.156

> <PUBCHEM_SHAPE_VOLUME>
152.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$